1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane

C31H44FN5O2S — CID 154668147

About 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane

1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane (PubChem CID 154668147) has the molecular formula C31H44FN5O2S and a molecular weight of 569.79 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane
• PubChem CID: 154668147
• Molecular Formula: C31H44FN5O2S
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.32
• IUPAC Name: 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane
• SMILES: CCC(C)CC1C(CC)C1CF.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1
• InChI: InChI=1S/C20H23N5O2S.C11H21F/c1-13-6-5-7-15(22-13)16-12-28-19(23-16)24-17(26)10-21-18(27)14-8-9-25(11-14)20(2,3)4;1-4-8(3)6-10-9(5-2)11(10)7-12/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);8-11H,4-7H2,1-3H3
• InChIKey: OTQOITSKZHITCO-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane?

The IUPAC name of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane (CID 154668147) is 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane.

What is the SMILES notation for 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane?

The canonical SMILES for 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane is CCC(C)CC1C(CC)C1CF.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1.

What is the InChIKey of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane?

The InChIKey is OTQOITSKZHITCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.C11H21F/c1-13-6-5-7-15(22-13)16-12-28-19(23-16)24-17(26)10-21-18(27)14-8-9-25(11-14)20(2,3)4;1-4-8(3)6-10-9(5-2)11(10)7-12/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);8-11H,4-7H2,1-3H3.

What are the key properties of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane?

1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane has a molecular weight of 569.79 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;1-ethyl-2-(fluoromethyl)-3-(2-methylbutyl)cyclopropane is sourced from PubChem (CID 154668147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).